1-[2-tert-butyl-6-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzimidazole

C52H46N2O — CID 176865624

IUPAC1-[2-tert-butyl-6-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzimidazole
SMILES[2H]C([2H])([2H])c1ccc(-c2nc3ccccc3n2-c2c(-c3ccc4c(c3)C3(C)CCC4(C)CC3)cccc2C(C)(C)C)c2oc3cc4c(ccc5ccccc54)cc3c12
InChIInChI=1S/C52H46N2O/c1-31-18-22-37(48-46(31)39-28-33-20-19-32-12-7-8-13-35(32)38(33)30-45(39)55-48)49-53-43-16-9-10-17-44(43)54(49)47-36(14-11-15-41(47)50(2,3)4)34-21-23-40-42(29-34)52(6)26-24-51(40,5)25-27-52/h7-23,28-30H,24-27H2,1-6H3/i1D3
InChIKeyPVSWBEHMXLJPEY-FIBGUPNXSA-N
MW717.97 g/mol
LogP14.27
Rot. Bonds4

About 1-[2-tert-butyl-6-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzimidazole

1-[2-tert-butyl-6-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzimidazole (PubChem CID 176865624) has the molecular formula C52H46N2O and a molecular weight of 717.97 g/mol. Its IUPAC name is 1-[2-tert-butyl-6-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzimidazole.

Molecular Properties

Compound Name1-[2-tert-butyl-6-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzimidazole
PubChem CID176865624
Molecular FormulaC52H46N2O
Molecular Weight717.97 g/mol
Exact Mass717.38
IUPAC Name1-[2-tert-butyl-6-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzimidazole
SMILES[2H]C([2H])([2H])c1ccc(-c2nc3ccccc3n2-c2c(-c3ccc4c(c3)C3(C)CCC4(C)CC3)cccc2C(C)(C)C)c2oc3cc4c(ccc5ccccc54)cc3c12
InChIInChI=1S/C52H46N2O/c1-31-18-22-37(48-46(31)39-28-33-20-19-32-12-7-8-13-35(32)38(33)30-45(39)55-48)49-53-43-16-9-10-17-44(43)54(49)47-36(14-11-15-41(47)50(2,3)4)34-21-23-40-42(29-34)52(6)26-24-51(40,5)25-27-52/h7-23,28-30H,24-27H2,1-6H3/i1D3
InChIKeyPVSWBEHMXLJPEY-FIBGUPNXSA-N
XLogP14.27
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.97
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[2-tert-butyl-6-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzimidazole with MolForge

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Related Compounds

1-[2-tert-butyl-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole
CID 176865594
6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-15-(trideuteriomethyl)-5,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene
CID 177270905
1-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
CID 176865596
1-(1,1,3,3,5,5,7,7-octamethyl-8-phenyl-2,6-dihydro-s-indacen-4-yl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole
CID 176865604
2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)benzimidazole
CID 176865665
2-(5,6-dimethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 177263309
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzo[e]benzimidazole
CID 177303045
CID 176814873
CID 176814873
2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)furo[3,2-e]benzimidazole
CID 176817289
3-(2-tert-butyl-4-phenyl-6-propan-2-ylphenyl)-2-[1-(trideuteriomethyl)dibenzofuran-4-yl]imidazo[4,5-c]pyridine
CID 166498993
CID 176865627
CID 176865627
1-(2,6-diphenylphenyl)-2-[7-(4-phenylphenyl)dibenzofuran-4-yl]benzimidazole
CID 156657361

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-6-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzimidazole?
The IUPAC name of 1-[2-tert-butyl-6-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzimidazole (CID 176865624) is 1-[2-tert-butyl-6-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzimidazole.
What is the SMILES notation for 1-[2-tert-butyl-6-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzimidazole?
The canonical SMILES for 1-[2-tert-butyl-6-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzimidazole is [2H]C([2H])([2H])c1ccc(-c2nc3ccccc3n2-c2c(-c3ccc4c(c3)C3(C)CCC4(C)CC3)cccc2C(C)(C)C)c2oc3cc4c(ccc5ccccc54)cc3c12.
What is the InChIKey of 1-[2-tert-butyl-6-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzimidazole?
The InChIKey is PVSWBEHMXLJPEY-FIBGUPNXSA-N. The full InChI is InChI=1S/C52H46N2O/c1-31-18-22-37(48-46(31)39-28-33-20-19-32-12-7-8-13-35(32)38(33)30-45(39)55-48)49-53-43-16-9-10-17-44(43)54(49)47-36(14-11-15-41(47)50(2,3)4)34-21-23-40-42(29-34)52(6)26-24-51(40,5)25-27-52/h7-23,28-30H,24-27H2,1-6H3/i1D3.
What are the key properties of 1-[2-tert-butyl-6-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzimidazole?
1-[2-tert-butyl-6-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzimidazole has a molecular weight of 717.97 g/mol, XLogP of 14.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-6-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzimidazole is sourced from PubChem (CID 176865624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).